Comparison of arsenic acid with phosphoric acid in the interaction with a water molecule and an alkali/alkaline-earth metal cation.
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Summary
This work compared the monohydrated structures and the alkali/alkaline-earth metal complexes of the arsenic acid/anions with those of the phosphoric acid/ anions and carried out geometry optimization along with harmonic frequency calculations using ab initio calculations.
- Type
- article
- Published
- 2011-09-16
- Cited by
- 14
- References
- 59
- OpenAlex
- https://openalex.org/W2032533777
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:40150710
Keywords
Arsenate, Arsenic, Chemistry, Alkaline earth metal, van der Waals force
References
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- Hydrated alkali-metal cations: infrared spectroscopy and ab initio calculations of M+(H2O)(x=2-5)Ar cluster ions for M = Li, Na, K, and Cs.
- In pursuit of the ab initio limit for conformational energy prototypes
- Impact of Arsenic/Phosphorous substitution on the intrinsic conformational properties of the phosphodiester backbone of DNA investigated using ab initio quantum mechanical calculations
- Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn–Sham density functional theory
- Basis-set convergence of correlated calculations on water
Cited by
- Pyridine Based Fluorescence Probe: Simultaneous Detection and Removal of Arsenate from Real Samples with Living Cell Imaging Properties
- Size and shape dependent order–disorder phase transition of Co–Pt nanowires
- Hydration of arsenic oxyacid species.
- Visible light excitable fluorescence probe and its functionalized Merrifield polymer: selective sensing and removal of arsenate from real samples
- Influence of solvent environment using the CPCM model on the H-bond geometry in the complexes of phosphorus acids with DMSO
- Phosphate removal from aqueous solution using ZVI/sand bed reactor: Behavior and mechanism.
- H 3 PO 4 treated surface modified CuS counter electrodes with high electrocatalytic activity for enhancing photovoltaic performance of quantum dot-sensitized solar cells
- Replacing H+ by Na+ or K+ in phosphopeptide anions and cations prevents electron capture dissociation
- Dielectric-Dependent Strength of Interlipid H-bonding in Biomembranes: a Model Case Study.
- Interference of Phosphate in Adsorption of Arsenate and Arsenite over Confined Metastable Two-Line Ferrihydrite and Magnetite
- Application of green solvents for arsenic removal from petroleum produced water: Statistical, DFT and McCabe-Thiele determination
- Advancing mathematical modeling and optimization for effective removal and recovery of As(V) using green liquid membrane (Aliquat336 + Corn oil) via HFSLM
- Synergistic Integration of Fenton Oxidation and ZIF-8 Adsorption: A Novel Strategy for Dual Arsenic Species Removal in Wastewater
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